Try beta.chemspider
- 3 of 4 defined stereocentres
4-[(1R,2R,8aS)-2-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-buten-2-one
CC(=O)C=C[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C
InChI=1S/C18H30O2/c1-13(19)7-8-15-17(4)11-6-10-16(2,3)14(17)9-12-18(15,5)20/h7-8,14-15,20H,6,9-12H2,1-5H3/t14?,15-,17+,18-/m1/s1
SNUHZNCSBAQVJV-GLXGZUSZSA-N
CSID:5140752, http://www.chemspider.com/Chemical-Structure.5140752.html (accessed 10:15, May 18, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.48 (Adapted Stein & Brown method) Melting Pt (deg C): 120.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-007 (Modified Grain method) Subcooled liquid VP: 4.73E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.18 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2335 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.936E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -6.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0700 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9250 (months ) Biowin4 (Primary Survey Model) : 2.9635 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3423 Biowin6 (MITI Non-Linear Model): 0.0829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6246 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000631 Pa (4.73E-006 mm Hg) Log Koa (Koawin est ): 10.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00476 Octanol/air (Koa) model: 0.0116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.276 Octanol/air (Koa) model: 0.481 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.7160 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 81.5560 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-] Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 492.4 Log Koc: 2.692 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.650 (BCF = 447) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.422E+004 hours (3509 days) Half-Life from Model Lake : 9.189E+005 hours (3.829E+004 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0334 2.88 1000 Water 9.96 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 6.92 1.3e+004 0 Persistence Time: 2.29e+003 hr
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